4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid

C26H21ClN2O5 — CID 46867023

IUPAC4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCCCc1ccccc1)C2=O
InChIInChI=1S/C26H21ClN2O5/c27-18-10-12-20(26(33)34)22(15-18)28-23(30)17-9-11-19-21(14-17)25(32)29(24(19)31)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15H,4-5,8,13H2,(H,28,30)(H,33,34)
InChIKeyWNVSHRNBSGPDHY-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.91
Rot. Bonds8

About 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid

4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 46867023) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID46867023
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCCCc1ccccc1)C2=O
InChIInChI=1S/C26H21ClN2O5/c27-18-10-12-20(26(33)34)22(15-18)28-23(30)17-9-11-19-21(14-17)25(32)29(24(19)31)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15H,4-5,8,13H2,(H,28,30)(H,33,34)
InChIKeyWNVSHRNBSGPDHY-UHFFFAOYSA-N
XLogP4.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid (CID 46867023) is 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCCCc1ccccc1)C2=O.
What is the InChIKey of 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is WNVSHRNBSGPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c27-18-10-12-20(26(33)34)22(15-18)28-23(30)17-9-11-19-21(14-17)25(32)29(24(19)31)13-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15H,4-5,8,13H2,(H,28,30)(H,33,34).
What are the key properties of 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 476.92 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1,3-dioxo-2-(4-phenylbutyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).